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LaAlH4

Alexandria ALEX

Alex-ID: agm006705083 · Space group: R-3m (#166)

Basic Information

Formula
LaAlH4
Alex-ID
agm006705083
Elements
3
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
191.02
ų
Cell a
6.4325
Å
Cell b
6.4325
Å
Cell c
6.4325
Å
α angle
60.66
°
β angle
60.66
°
γ angle
60.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAlH4
La
3.00 · 16.7%
Al
3.00 · 16.7%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3187
eV/atom
Formation energy
-0.1848
eV/atom
Corrected total energy
-68.2226
eV
Raw total energy
-68.2226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6953
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_4196_spg166

Decomposition

LaH3 LaAlH6 Al

Computed at

2024-02-24 10:30:23

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006705083).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006705083
data_agm006705083
_cell_length_a     6.43248
_cell_length_b     6.43248
_cell_length_c     6.43248
_cell_angle_alpha  60.66366
_cell_angle_beta   60.66366
_cell_angle_gamma  60.66366
_cell_volume       191.02042
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.38683 0.38683 0.38683 1.00000
  La2 La 0.61317 0.61317 0.61317 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  H1 H 0.16715 0.68201 0.68201 1.00000
  H2 H 0.55871 0.13259 0.13259 1.00000
  H3 H 0.13259 0.13259 0.55871 1.00000
  H4 H 0.68201 0.68201 0.16715 1.00000
  H5 H 0.13259 0.55871 0.13259 1.00000
  H6 H 0.68201 0.16715 0.68201 1.00000
  H7 H 0.83285 0.31799 0.31799 1.00000
  H8 H 0.44129 0.86741 0.86741 1.00000
  H9 H 0.86741 0.86741 0.44129 1.00000
  H10 H 0.31799 0.31799 0.83285 1.00000
  H11 H 0.86741 0.44129 0.86741 1.00000
  H12 H 0.31799 0.83285 0.31799 1.00000
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